logKcalc

This R package calculates equilibrium constants for thermodynamic data files used in The Geochemist's Workbench®. It reads reactions from an input GWB data file, calculates equilibrium constants (logK) for the reactions using the OBIGT database in CHNOSZ, and writes them to an output GWB file.

Installation

install.packages("remotes")
remotes::install_github("jedick/logKcalc", build_vignettes = TRUE)

Features

• Change the temperature and pressure for logK calculations.
• Update parameters for activity and osmotic coefficients (Debye-Hückel, H₂O, CO₂) for specified T and P.
• Add new species to the output file.
• List data references in the output file (requires CHNOSZ version > 1.3.6).
• Make plots comparing logK values from two data files.
• Update OBIGT using thermodynamic parameters (ΔG°, S° and C_p°) fitted to logK values from a GWB file.
  • Enables addition of species from a GWB file to calculations and diagrams in CHNOSZ.